3-{5-[3-(dimethylsulfamoyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 857941
• Molecular Formular: C15H26N4O4S
• Molecular Mass: 358.45634
• Monoisotopic Mass: 358.16747633
• SMILES: S(=O)(=O)(N(C)C)CCCN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-17(2)24(22,23)10-4-8-18-7-3-9-19-14(12-18)11-13(16-19)5-6-15(20)21/h11H,3-10,12H2,1-2H3,(H,20,21)
• InChIKey: RYQODVWRELOZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(dimethylsulfamoyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[3-(dimethylsulfamoyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-(5-{3-[(dimethylamino)sulfonyl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8658392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5915506
• LogD (pH = 7.4): -3.905147
• Log P: -3.601076
• Molar Refractivity: 102.6433 cm^3
• Polarizability: 35.862125 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: -5.1
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7